GENERAL INFO

Title: 000223105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8FNO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -500.747762032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8834 -0.4688 0.0554 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6039 -44.1086 -62.2164 -4.3686 0.0259 -0.2144

JOB |

Energies

Energy Value Units
SCF Done: -500.747764174 Eh
Zero-point correction 0.138551 Eh
Thermal correction to Energy 0.147987 Eh
Thermal correction to Enthalpy 0.148931 Eh
Thermal correction to Gibbs Free Energy 0.104412 Eh
Sum of electronic and zero-point Energies -500.609213 Eh
Sum of electronic and thermal Energies -500.599777 Eh
Sum of electronic and thermal Enthalpies -500.598833 Eh
Sum of electronic and thermal Free Energies -500.643353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8721 0.5567 0.0079 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7025 -44.3156 -62.2192 -4.7321 0.0112 0.0195

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